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#1 2019-11-09 15:58:25
- David
- Member
- Registered: 2017-05-16
- Posts: 86
minimum energy path (MEP) in Molcas
Is there any any for calculating minimum energy path (MEP) connecting two conformers in Molcas? like nudged elastic band calculations, thanks in advance.
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#2 2019-11-09 16:31:08
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,203
Re: minimum energy path (MEP) in Molcas
Not directly, you need to find the saddle point(s) first. The RP-Coord option in GATEWAY can help you with this (see https://molcas.gitlab.io/OpenMolcas/sph … imization).
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